MULTIGRID METHODS IN DENSITY-FUNCTIONAL THEORY

A multigrid method for real-space solution of the Kohn-Sham equations is presented. By using this multiscale approach, the problem of critic al slowing down typical of iterative real-space solvers is overcome. T he method scales linearly in computer time with the number of electron s if the orbitals are localized. Here, we describe details of our mult igrid method, present preliminary many-electron numerical results illu strating the efficiency of the solver, and discuss its strengths and l imitations. (C) 1997 John Wiley & Sons, Inc.